1-O-ethyl 7-O-methyl (Z)-3-hydroxy-2-methyl-5-oxohept-3-enedioate

C11H16O6 — CID 54771870

IUPAC1-O-ethyl 7-O-methyl (Z)-3-hydroxy-2-methyl-5-oxohept-3-enedioate
SMILESCCOC(=O)C(C)/C(O)=C/C(=O)CC(=O)OC
InChIInChI=1S/C11H16O6/c1-4-17-11(15)7(2)9(13)5-8(12)6-10(14)16-3/h5,7,13H,4,6H2,1-3H3/b9-5-
InChIKeyGRNHZEXALNCAIT-UITAMQMPSA-N
MW244.24 g/mol
LogP0.76
Rot. Bonds6

About 1-O-ethyl 7-O-methyl (Z)-3-hydroxy-2-methyl-5-oxohept-3-enedioate

1-O-ethyl 7-O-methyl (Z)-3-hydroxy-2-methyl-5-oxohept-3-enedioate (PubChem CID 54771870) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 1-O-ethyl 7-O-methyl (Z)-3-hydroxy-2-methyl-5-oxohept-3-enedioate.

Molecular Properties

Compound Name1-O-ethyl 7-O-methyl (Z)-3-hydroxy-2-methyl-5-oxohept-3-enedioate
PubChem CID54771870
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name1-O-ethyl 7-O-methyl (Z)-3-hydroxy-2-methyl-5-oxohept-3-enedioate
SMILESCCOC(=O)C(C)/C(O)=C/C(=O)CC(=O)OC
InChIInChI=1S/C11H16O6/c1-4-17-11(15)7(2)9(13)5-8(12)6-10(14)16-3/h5,7,13H,4,6H2,1-3H3/b9-5-
InChIKeyGRNHZEXALNCAIT-UITAMQMPSA-N
XLogP0.76
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 7-O-methyl (Z)-3-hydroxy-2-methyl-5-oxohept-3-enedioate?
The IUPAC name of 1-O-ethyl 7-O-methyl (Z)-3-hydroxy-2-methyl-5-oxohept-3-enedioate (CID 54771870) is 1-O-ethyl 7-O-methyl (Z)-3-hydroxy-2-methyl-5-oxohept-3-enedioate.
What is the SMILES notation for 1-O-ethyl 7-O-methyl (Z)-3-hydroxy-2-methyl-5-oxohept-3-enedioate?
The canonical SMILES for 1-O-ethyl 7-O-methyl (Z)-3-hydroxy-2-methyl-5-oxohept-3-enedioate is CCOC(=O)C(C)/C(O)=C/C(=O)CC(=O)OC.
What is the InChIKey of 1-O-ethyl 7-O-methyl (Z)-3-hydroxy-2-methyl-5-oxohept-3-enedioate?
The InChIKey is GRNHZEXALNCAIT-UITAMQMPSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-17-11(15)7(2)9(13)5-8(12)6-10(14)16-3/h5,7,13H,4,6H2,1-3H3/b9-5-.
What are the key properties of 1-O-ethyl 7-O-methyl (Z)-3-hydroxy-2-methyl-5-oxohept-3-enedioate?
1-O-ethyl 7-O-methyl (Z)-3-hydroxy-2-methyl-5-oxohept-3-enedioate has a molecular weight of 244.24 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 7-O-methyl (Z)-3-hydroxy-2-methyl-5-oxohept-3-enedioate is sourced from PubChem (CID 54771870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).